3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride

C16H23ClN2O3S — CID 119401910

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCSc1ccc2c(c1)OCCCO2)N1CCNCC1
InChIInChI=1S/C16H22N2O3S.ClH/c19-16(18-7-5-17-6-8-18)4-11-22-13-2-3-14-15(12-13)21-10-1-9-20-14;/h2-3,12,17H,1,4-11H2;1H
InChIKeyJNNMKUHSTISEBY-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.18
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 119401910) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID119401910
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCSc1ccc2c(c1)OCCCO2)N1CCNCC1
InChIInChI=1S/C16H22N2O3S.ClH/c19-16(18-7-5-17-6-8-18)4-11-22-13-2-3-14-15(12-13)21-10-1-9-20-14;/h2-3,12,17H,1,4-11H2;1H
InChIKeyJNNMKUHSTISEBY-UHFFFAOYSA-N
XLogP2.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
CID 120747756
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
CID 7652588
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512211
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 119401910) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride is Cl.O=C(CCSc1ccc2c(c1)OCCCO2)N1CCNCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is JNNMKUHSTISEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S.ClH/c19-16(18-7-5-17-6-8-18)4-11-22-13-2-3-14-15(12-13)21-10-1-9-20-14;/h2-3,12,17H,1,4-11H2;1H.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119401910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).